Compound Detail
CHEMBL189012
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Basic Information
| ChEMBL ID | CHEMBL189012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAGQIJPKNANUQO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
4.01
ALogP
8
HBA
3
HBD
144.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 6.3 | nM | 8.2 | Inhibitory concentration against Mycobacterium avium DHFR | 15974594 |
| Dihydrofolate reductase | IC50 | = | 12.0 | nM | 7.92 | Inhibitory concentration against Pneumocystis carinii DHFR | 15974594 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 21.0 | nM | 7.68 | Inhibitory concentration against Toxoplasma gondii DHFR | 15974594 |
| Dihydrofolate reductase | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory concentration against rat DHFR | 15974594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974594 | 10.1021/jm0581718 | Dihydrofolate reductase | 3 |
| 15974594 | 10.1021/jm0581718 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 15974594 | 10.1021/jm0581718 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 15974594 | 10.1021/jm0581718 | Dihydrofolate reductase; T. gondii vs rat | 1 |
| 15974594 | 10.1021/jm0581718 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine